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new file: c/CMake/CMake-3.16.2.eb modified: c/CUDA/CUDA-10.1.243.eb modified: c/CUDA/CUDA-10.2.89.eb modified: c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb new file: c/CheMPS2/CheMPS2-1.8.9-intel-2019a.eb new file: e/ELPA/ELPA-2019.11.001-intel-2019a.eb new file: f/FFTW/FFTW-3.3.8-intel-2019a.eb new file: f/FFTW/FFTW-3.3.8.eb new file: g/gnuplot/gnuplot-5.2.8.eb new file: h/h5py/h5py-2.9.0-Py-3.7.eb new file: j/Java/Java-1.8.0_221.eb new file: l/libgcrypt/libgcrypt-1.8.4.eb new file: l/libgpg-error/libgpg-error-1.36.eb new file: l/libxc/libxc-4.3.4-intel-2019a.eb new file: l/libyaml/libyaml-0.2.2.eb new file: l/lxml/lxml-4.3.0-Py-3.7.eb new file: m/matplotlib/matplotlib-3.1.0-Py-3.7.eb new file: m/mkl/mkl-2019.5.281.eb new file: n/numpy/numpy-1.18.1-Py-3.6.eb modified: o/Octave/Octave-5.1.0-intel-2017c.eb new file: o/Octave/Octave-5.1.0-intel-2019a.eb modified: p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb new file: p/PSI4/PSI4-1.2.1-intel-2019a-Py-2.7.eb new file: p/PyYAML/PyYAML-5.1.2-Py-3.6.eb new file: p/phono3py/phono3py-1.18.2-Py-3.6.eb new file: p/phonopy/phonopy-2.4.2-intel-2019a-Py-3.6.eb
52 lines
1.9 KiB
Plaintext
52 lines
1.9 KiB
Plaintext
# IT4Innovations 2020
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easyblock = 'EB_PSI'
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name = 'PSI4'
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version = '1.2.1'
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versionsuffix = '-Py-2.7'
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homepage = 'http://www.psicode.org/'
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description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for
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efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform
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local_computations with more than 2500 basis functions running serially or in parallel."""
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toolchain = {'name': 'intel', 'version': '2019a'}
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toolchainopts = {'usempi': True}
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source_urls = ['https://github.com/psi4/psi4/archive']
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sources = ['v%(version)s.tar.gz']
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patches = ['PSI4-1.2.1_fix_cmake_release.patch']
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dependencies = [
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('Py', '2.7', '', True),
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('numpy', '1.16.3', '-Py-2.7', True),
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('CheMPS2', '1.8.9'),
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('pytest', '4.4.0', '-Py-2.7', True),
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('networkx', '2.2', '-Py-2.7', True),
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('deepdiff', '3.3.0', '-Py-2.7', True),
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]
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builddependencies = [
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('CMake', '3.16.2', '' ,True),
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# Perl needed for the ctest test suite during the installation, not for the pytest test suite after the installation
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# ('Perl', '5.28.0'),
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]
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configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
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# Install python mudule to the standard location instead of lib
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configopts += '-DPYMOD_INSTALL_LIBDIR=/python2.7/site-packages '
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# Add bundled (downloaded) packages
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# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
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configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON '
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# runtest uses ctest, and some of the thests have to be manually local_compared
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# to the reference output (those tests are marked failed)
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# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework)
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# runtest = '-L smoke'
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runtest = False
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modextrapaths = {'PYTHONPATH': 'lib/python%(local_pyshortver)s/site-packages'}
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moduleclass = 'chem'
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